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3-[6b-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11b-methyl-10-methylidene-1,2,3,4,4a,5,6,6a,7,8,9,10a,11,11a-tetradecahydrobenzo[a]fluoren-9-yl]-2H-furan-5-one

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 92c2c9b3-de9c-47af-9a3c-53a629c6eff7
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name 3-[6b-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11b-methyl-10-methylidene-1,2,3,4,4a,5,6,6a,7,8,9,10a,11,11a-tetradecahydrobenzo[a]fluoren-9-yl]-2H-furan-5-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CC5C4(CCC(C5=C)C6=CC(=O)OC6)O)C)O)OC)OC7C(C(C(C(O7)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CC5C4(CCC(C5=C)C6=CC(=O)OC6)O)C)O)OC)OC7C(C(C(C(O7)CO)O)O)O
InChI InChI=1S/C36H54O13/c1-16-21(18-11-26(38)45-15-18)8-10-36(43)22-6-5-19-12-20(7-9-35(19,3)24(22)13-23(16)36)47-34-30(42)32(44-4)31(17(2)46-34)49-33-29(41)28(40)27(39)25(14-37)48-33/h11,17,19-25,27-34,37,39-43H,1,5-10,12-15H2,2-4H3
InChI Key SIYQYZAFOVBXKP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H54O13
Molecular Weight 694.80 g/mol
Exact Mass 694.35644177 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 0.71
H-Bond Acceptor 13
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[6b-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11b-methyl-10-methylidene-1,2,3,4,4a,5,6,6a,7,8,9,10a,11,11a-tetradecahydrobenzo[a]fluoren-9-yl]-2H-furan-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8005 80.05%
Caco-2 - 0.8779 87.79%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7590 75.90%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8800 88.00%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7540 75.40%
P-glycoprotein inhibitior + 0.6979 69.79%
P-glycoprotein substrate + 0.6806 68.06%
CYP3A4 substrate + 0.7298 72.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9002 90.02%
CYP3A4 inhibition - 0.9102 91.02%
CYP2C9 inhibition - 0.8963 89.63%
CYP2C19 inhibition - 0.8947 89.47%
CYP2D6 inhibition - 0.9393 93.93%
CYP1A2 inhibition - 0.9082 90.82%
CYP2C8 inhibition + 0.4876 48.76%
CYP inhibitory promiscuity - 0.9375 93.75%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6091 60.91%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9240 92.40%
Skin irritation - 0.5438 54.38%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis - 0.6482 64.82%
Human Ether-a-go-go-Related Gene inhibition + 0.7911 79.11%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.9032 90.32%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.8070 80.70%
Acute Oral Toxicity (c) I 0.7053 70.53%
Estrogen receptor binding + 0.7856 78.56%
Androgen receptor binding + 0.7616 76.16%
Thyroid receptor binding - 0.6533 65.33%
Glucocorticoid receptor binding + 0.6378 63.78%
Aromatase binding + 0.6980 69.80%
PPAR gamma + 0.7016 70.16%
Honey bee toxicity - 0.5848 58.48%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9496 94.96%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.57% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.98% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.52% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.40% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.76% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.09% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.61% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.10% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.05% 94.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.76% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.69% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 88.13% 94.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.06% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.02% 95.89%
CHEMBL2581 P07339 Cathepsin D 86.38% 98.95%
CHEMBL1871 P10275 Androgen Receptor 85.74% 96.43%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.52% 97.36%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.45% 96.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.72% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.47% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.10% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 80.90% 95.93%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Cascabela thevetia

Cross-Links

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PubChem 163024902
LOTUS LTS0178221
wikiData Q105254133